N-(2-aminophenyl)-6-[(3S)-3-methylpiperazin-1-yl]pyridine-3-carboxamide

C17H21N5O — CID 16662685

IUPACN-(2-aminophenyl)-6-[(3S)-3-methylpiperazin-1-yl]pyridine-3-carboxamide
SMILESC[C@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1
InChIInChI=1S/C17H21N5O/c1-12-11-22(9-8-19-12)16-7-6-13(10-20-16)17(23)21-15-5-3-2-4-14(15)18/h2-7,10,12,19H,8-9,11,18H2,1H3,(H,21,23)/t12-/m0/s1
InChIKeyPNEGBXZINZQGAL-LBPRGKRZSA-N
MW311.39 g/mol
LogP1.71
Rot. Bonds3

About N-(2-aminophenyl)-6-[(3S)-3-methylpiperazin-1-yl]pyridine-3-carboxamide

N-(2-aminophenyl)-6-[(3S)-3-methylpiperazin-1-yl]pyridine-3-carboxamide (PubChem CID 16662685) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is N-(2-aminophenyl)-6-[(3S)-3-methylpiperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-6-[(3S)-3-methylpiperazin-1-yl]pyridine-3-carboxamide
PubChem CID16662685
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC NameN-(2-aminophenyl)-6-[(3S)-3-methylpiperazin-1-yl]pyridine-3-carboxamide
SMILESC[C@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1
InChIInChI=1S/C17H21N5O/c1-12-11-22(9-8-19-12)16-7-6-13(10-20-16)17(23)21-15-5-3-2-4-14(15)18/h2-7,10,12,19H,8-9,11,18H2,1H3,(H,21,23)/t12-/m0/s1
InChIKeyPNEGBXZINZQGAL-LBPRGKRZSA-N
XLogP1.71
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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BPKDi
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2-(4-(6-((3R,5S)-3,5-dimethylpiperazin-1-yl)-4-methylpyridin-3-yl)phenyl)-7-methyl-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
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2-[(3S)-3-aminopiperidin-1-yl]-4-[[2,6-di(propan-2-yl)-4-pyridinyl]amino]pyrimidine-5-carboxamide
CID 145946080

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-6-[(3S)-3-methylpiperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(2-aminophenyl)-6-[(3S)-3-methylpiperazin-1-yl]pyridine-3-carboxamide (CID 16662685) is N-(2-aminophenyl)-6-[(3S)-3-methylpiperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(2-aminophenyl)-6-[(3S)-3-methylpiperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(2-aminophenyl)-6-[(3S)-3-methylpiperazin-1-yl]pyridine-3-carboxamide is C[C@H]1CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1.
What is the InChIKey of N-(2-aminophenyl)-6-[(3S)-3-methylpiperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is PNEGBXZINZQGAL-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21N5O/c1-12-11-22(9-8-19-12)16-7-6-13(10-20-16)17(23)21-15-5-3-2-4-14(15)18/h2-7,10,12,19H,8-9,11,18H2,1H3,(H,21,23)/t12-/m0/s1.
What are the key properties of N-(2-aminophenyl)-6-[(3S)-3-methylpiperazin-1-yl]pyridine-3-carboxamide?
N-(2-aminophenyl)-6-[(3S)-3-methylpiperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 311.39 g/mol, XLogP of 1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-6-[(3S)-3-methylpiperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 16662685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).